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CHEMBRIDGE-ZINC00301792

 MMsINC code: MMs00604071
Type: Neutral
Formula: C14H18N2O2S
SMILES:   S=C(NC(=O)c1ccccc1C)NCC1OCCC1
InChI:   InChI=1/C14H18N2O2S/c1-10-5-2-3-7-12(10)13(17)16-14(19)15-9-11-6-4-8-18-11/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,15,16,17,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.376 g/mol  logS: -4.16344  SlogP: 1.77832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218436  Sterimol/B1: 2.76311  Sterimol/B2: 2.98789  Sterimol/B3: 3.38126
  Sterimol/B4: 6.7962  Sterimol/L: 16.6585 
 
 Surface and Volume Properties
  Accessible surface: 524.253  Positive charged surface: 343.574  Negative charged surface: 180.679  Volume: 267.25
  Hydrophobic surface: 411.534  Hydrophilic surface: 112.719
 
 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: no related molecules available.