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PUBCHEM-ZINC03724447

 MMsINC code: MMs03057468
Type: Neutral
Formula: C16H19ClN2S
SMILES:   Clc1ccc(cc1)C(N1CCNCC1)c1sc(cc1)C
InChI:   InChI=1/C16H19ClN2S/c1-12-2-7-15(20-12)16(19-10-8-18-9-11-19)13-3-5-14(17)6-4-13/h2-7,16,18H,8-11H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.861 g/mol  logS: -3.79436  SlogP: 3.80002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22244  Sterimol/B1: 2.92286  Sterimol/B2: 5.04837  Sterimol/B3: 5.42991
  Sterimol/B4: 7.81158  Sterimol/L: 12.7431 
 
 Surface and Volume Properties
  Accessible surface: 535.14  Positive charged surface: 329.805  Negative charged surface: 205.335  Volume: 295.125
  Hydrophobic surface: 502.974  Hydrophilic surface: 32.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03057469
PUBCHEM-ZINC03724447