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PUBCHEM-ZINC03026000

 MMsINC code: MMs02982100
Type: Neutral
Formula: C20H33ClN4S
SMILES:   Clc1cccc(NC(=S)N(CCN(C)C)C2CCN(CC2)C(C)C)c1C
InChI:   InChI=1/C20H33ClN4S/c1-15(2)24-11-9-17(10-12-24)25(14-13-23(4)5)20(26)22-19-8-6-7-18(21)16(19)3/h6-8,15,17H,9-14H2,1-5H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.031 g/mol  logS: -4.67312  SlogP: 4.08162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073613  Sterimol/B1: 3.20097  Sterimol/B2: 3.68565  Sterimol/B3: 6.19984
  Sterimol/B4: 6.7771  Sterimol/L: 18.1518 
 
 Surface and Volume Properties
  Accessible surface: 667.655  Positive charged surface: 446.739  Negative charged surface: 220.916  Volume: 400.625
  Hydrophobic surface: 573.307  Hydrophilic surface: 94.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02982101
PUBCHEM-ZINC03026000