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COMGENEX-ZINC05074631

 MMsINC code: MMs01173327
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S1CCCN2C1=NC(C)=C(C(=O)N(C)C)C2c1cc(NC(=O)C2CC2)ccc1
InChI:   InChI=1/C21H26N4O2S/c1-13-17(20(27)24(2)3)18(25-10-5-11-28-21(25)22-13)15-6-4-7-16(12-15)23-19(26)14-8-9-14/h4,6-7,12,14,18H,5,8-11H2,1-3H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -4.23293  SlogP: 3.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129941  Sterimol/B1: 2.47522  Sterimol/B2: 4.71363  Sterimol/B3: 6.11633
  Sterimol/B4: 7.88982  Sterimol/L: 16.308 
 
 Surface and Volume Properties
  Accessible surface: 660.159  Positive charged surface: 458.82  Negative charged surface: 201.34  Volume: 381.25
  Hydrophobic surface: 503.315  Hydrophilic surface: 156.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.