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COMGENEX-ZINC06802015

 MMsINC code: MMs01211445
Type: Neutral
Formula: C18H27N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N(C)C)CC
InChI:   InChI=1/C18H27N5O2S/c1-6-13-11-16(23(4)5)21-18(20-13)26-12-14-7-8-15(25-14)17(24)19-9-10-22(2)3/h7-8,11H,6,9-10,12H2,1-5H3,(H,19,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.513 g/mol  logS: -4.38112  SlogP: 2.54807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10559  Sterimol/B1: 2.25252  Sterimol/B2: 4.64471  Sterimol/B3: 6.11838
  Sterimol/B4: 8.76403  Sterimol/L: 19.4493 
 
 Surface and Volume Properties
  Accessible surface: 722.842  Positive charged surface: 555.25  Negative charged surface: 167.592  Volume: 375.25
  Hydrophobic surface: 568.543  Hydrophilic surface: 154.299
 
 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


MMs01211446
COMGENEX-ZINC06802015