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PUBCHEM-ZINC04681280

 MMsINC code: MMs03155224
Type: Neutral
Formula: C17H27ClN4S
SMILES:   Clc1ccc(NC(=S)NCCCN2CCN(CC2)CCC)cc1
InChI:   InChI=1/C17H27ClN4S/c1-2-9-21-11-13-22(14-12-21)10-3-8-19-17(23)20-16-6-4-15(18)5-7-16/h4-7H,2-3,8-14H2,1H3,(H2,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.95 g/mol  logS: -4.05449  SlogP: 3.0441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170696  Sterimol/B1: 2.55446  Sterimol/B2: 3.00151  Sterimol/B3: 3.11625
  Sterimol/B4: 6.16825  Sterimol/L: 22.8451 
 
 Surface and Volume Properties
  Accessible surface: 663.493  Positive charged surface: 452.546  Negative charged surface: 210.947  Volume: 349.875
  Hydrophobic surface: 546.501  Hydrophilic surface: 116.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03155225
PUBCHEM-ZINC04681280