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PUBCHEM-ZINC03025938

 MMsINC code: MMs02982054
Type: Neutral
Formula: C19H25ClN4S
SMILES:   Clc1cc(NC(=S)N(C(C)c2ncccc2)CCN(C)C)c(cc1)C
InChI:   InChI=1/C19H25ClN4S/c1-14-8-9-16(20)13-18(14)22-19(25)24(12-11-23(3)4)15(2)17-7-5-6-10-21-17/h5-10,13,15H,11-12H2,1-4H3,(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.956 g/mol  logS: -4.55832  SlogP: 4.46052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253623  Sterimol/B1: 2.22859  Sterimol/B2: 4.94878  Sterimol/B3: 7.17449
  Sterimol/B4: 7.53838  Sterimol/L: 14.8454 
 
 Surface and Volume Properties
  Accessible surface: 639.182  Positive charged surface: 394.432  Negative charged surface: 244.75  Volume: 366.25
  Hydrophobic surface: 575  Hydrophilic surface: 64.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02982055
PUBCHEM-ZINC03025938