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COMGENEX-ZINC06690811

 MMsINC code: MMs01186354
Type: Neutral
Formula: C18H22N4O2S
SMILES:   S=C(NC1CC1)NC(C)c1nc2cc(ccc2n1CC1CC1)C(O)=O
InChI:   InChI=1/C18H22N4O2S/c1-10(19-18(25)20-13-5-6-13)16-21-14-8-12(17(23)24)4-7-15(14)22(16)9-11-2-3-11/h4,7-8,10-11,13H,2-3,5-6,9H2,1H3,(H,23,24)(H2,19,20,25)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.2121  SlogP: 3.1939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114078  Sterimol/B1: 2.06765  Sterimol/B2: 5.67123  Sterimol/B3: 6.48474
  Sterimol/B4: 6.77234  Sterimol/L: 17.6173 
 
 Surface and Volume Properties
  Accessible surface: 633.685  Positive charged surface: 389.593  Negative charged surface: 244.093  Volume: 346.75
  Hydrophobic surface: 343.208  Hydrophilic surface: 290.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01186355
COMGENEX-ZINC06690811