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APOLLO-ZINC02566973

 MMsINC code: MMs00054220
Type: Neutral
Formula: C10H14N2OS
SMILES:   s1cccc1C(=O)N1CCCNCC1
InChI:   InChI=1/C10H14N2OS/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7H2

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Potential Energy
Epot(MMFF94)=90.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.301 g/mol  logS: -1.34924  SlogP: 1.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985719  Sterimol/B1: 2.94816  Sterimol/B2: 3.49404  Sterimol/B3: 4.12591
  Sterimol/B4: 4.20871  Sterimol/L: 11.8408 
 
 Surface and Volume Properties
  Accessible surface: 381.079  Positive charged surface: 261.591  Negative charged surface: 119.488  Volume: 195.625
  Hydrophobic surface: 325.815  Hydrophilic surface: 55.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00054221
APOLLO-ZINC02566973