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PUBCHEM-ZINC02007974

 MMsINC code: MMs02847367
Type: Neutral
Formula: C15H20N4S
SMILES:   s1c2c(c3c1ncnc3)C(N1CCN(CC1)C)CCC2
InChI:   InChI=1/C15H20N4S/c1-18-5-7-19(8-6-18)12-3-2-4-13-14(12)11-9-16-10-17-15(11)20-13/h9-10,12H,2-8H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.419 g/mol  logS: -3.21118  SlogP: 2.41157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1611  Sterimol/B1: 2.96071  Sterimol/B2: 4.46263  Sterimol/B3: 5.43619
  Sterimol/B4: 6.51909  Sterimol/L: 12.9001 
 
 Surface and Volume Properties
  Accessible surface: 484.434  Positive charged surface: 381.75  Negative charged surface: 100.125  Volume: 277.75
  Hydrophobic surface: 407.653  Hydrophilic surface: 76.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02847368
PUBCHEM-ZINC02007974