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ANALYTICONDISCOVERY-ZINC04258865

 MMsINC code: MMs00033591
Type: Neutral
Formula: C21H28N4O3S
SMILES:   S(Cc1ccccc1)C1CC2N(C1)C(=O)C1N(CCN(C1)C(=O)NC(C)C)C2=O
InChI:   InChI=1/C21H28N4O3S/c1-14(2)22-21(28)23-8-9-24-18(12-23)20(27)25-11-16(10-17(25)19(24)26)29-13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,22,28)/t16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.69399  SlogP: 1.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574491  Sterimol/B1: 2.27022  Sterimol/B2: 2.85283  Sterimol/B3: 4.34958
  Sterimol/B4: 8.42949  Sterimol/L: 19.6769 
 
 Surface and Volume Properties
  Accessible surface: 706.968  Positive charged surface: 476.855  Negative charged surface: 230.113  Volume: 394.75
  Hydrophobic surface: 533.792  Hydrophilic surface: 173.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.