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COMGENEX-ZINC06802263

 MMsINC code: MMs01211699
Type: Neutral
Formula: C22H35N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N(CC)CC)C(C)(C)C
InChI:   InChI=1/C22H35N5O2S/c1-8-27(9-2)19-14-18(22(3,4)5)24-21(25-19)30-15-16-10-11-17(29-16)20(28)23-12-13-26(6)7/h10-11,14H,8-9,12-13,15H2,1-7H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.621 g/mol  logS: -5.43908  SlogP: 4.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984494  Sterimol/B1: 2.86157  Sterimol/B2: 4.37482  Sterimol/B3: 6.49815
  Sterimol/B4: 8.9915  Sterimol/L: 20.3455 
 
 Surface and Volume Properties
  Accessible surface: 794.273  Positive charged surface: 581.856  Negative charged surface: 212.417  Volume: 444.875
  Hydrophobic surface: 565.775  Hydrophilic surface: 228.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01211700
COMGENEX-ZINC06802263