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COMGENEX-ZINC06708544

 MMsINC code: MMs01190112
Type: Neutral
Formula: C21H30N4O2S
SMILES:   s1cccc1C(=O)N(Cc1cc(NC(=O)CC)ccc1N(C)C)CCN(C)C
InChI:   InChI=1/C21H30N4O2S/c1-6-20(26)22-17-9-10-18(24(4)5)16(14-17)15-25(12-11-23(2)3)21(27)19-8-7-13-28-19/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -3.23611  SlogP: 3.633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151216  Sterimol/B1: 3.47042  Sterimol/B2: 5.20575  Sterimol/B3: 6.04219
  Sterimol/B4: 7.25945  Sterimol/L: 16.7473 
 
 Surface and Volume Properties
  Accessible surface: 668.783  Positive charged surface: 499.456  Negative charged surface: 169.326  Volume: 396.125
  Hydrophobic surface: 571.546  Hydrophilic surface: 97.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01190113
COMGENEX-ZINC06708544