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PUBCHEM-ZINC03677264

 MMsINC code: MMs03039327
Type: Neutral
Formula: C14H21ClN2OS
SMILES:   Clc1cc(C(O)CN2CCNCC2)c(SCC)cc1
InChI:   InChI=1/C14H21ClN2OS/c1-2-19-14-4-3-11(15)9-12(14)13(18)10-17-7-5-16-6-8-17/h3-4,9,13,16,18H,2,5-8,10H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.854 g/mol  logS: -3.05247  SlogP: 2.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085111  Sterimol/B1: 2.0188  Sterimol/B2: 3.32515  Sterimol/B3: 3.48084
  Sterimol/B4: 10.4512  Sterimol/L: 13.3469 
 
 Surface and Volume Properties
  Accessible surface: 538.503  Positive charged surface: 360.252  Negative charged surface: 178.251  Volume: 286.625
  Hydrophobic surface: 430.676  Hydrophilic surface: 107.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03039328
PUBCHEM-ZINC03677264