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COMGENEX-ZINC04559753

 MMsINC code: MMs01145960
Type: Neutral
Formula: C22H29N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CC(C)C)C(=O)NCC)c1ccccc1
InChI:   InChI=1/C22H29N3O2S/c1-4-23-22(27)24(14-16(2)3)15-20(26)25-12-10-19-18(11-13-28-19)21(25)17-8-6-5-7-9-17/h5-9,11,13,16,21H,4,10,12,14-15H2,1-3H3,(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -4.14922  SlogP: 4.00517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153522  Sterimol/B1: 3.28825  Sterimol/B2: 3.40351  Sterimol/B3: 6.19858
  Sterimol/B4: 7.49041  Sterimol/L: 15.7597 
 
 Surface and Volume Properties
  Accessible surface: 687.738  Positive charged surface: 428.787  Negative charged surface: 258.95  Volume: 397.375
  Hydrophobic surface: 580.596  Hydrophilic surface: 107.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.