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CHEMDIV-ZINC04960030

 MMsINC code: MMs00973872
Type: Neutral
Formula: C21H37N5O2S
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)C(=O)NCCN(CC)CC)C
InChI:   InChI=1/C21H37N5O2S/c1-5-24(6-2)11-10-22-20(27)21(28)23-17(4)19(18-9-8-16-29-18)26-14-12-25(7-3)13-15-26/h8-9,16-17,19H,5-7,10-15H2,1-4H3,(H,22,27)(H,23,28)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.626 g/mol  logS: -2.6616  SlogP: 1.4849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318758  Sterimol/B1: 2.74067  Sterimol/B2: 3.22004  Sterimol/B3: 5.00609
  Sterimol/B4: 8.34835  Sterimol/L: 22.1628 
 
 Surface and Volume Properties
  Accessible surface: 760.549  Positive charged surface: 554.882  Negative charged surface: 205.668  Volume: 430.5
  Hydrophobic surface: 592.88  Hydrophilic surface: 167.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00973873
CHEMDIV-ZINC04960030