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CHEMBRIDGE-ZINC01735470

 MMsINC code: MMs00695129
Type: Neutral
Formula: C13H21N3OS
SMILES:   S=C(Nc1cc(OC)ccc1)NCCCN(C)C
InChI:   InChI=1/C13H21N3OS/c1-16(2)9-5-8-14-13(18)15-11-6-4-7-12(10-11)17-3/h4,6-7,10H,5,8-9H2,1-3H3,(H2,14,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.397 g/mol  logS: -2.79487  SlogP: 1.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321166  Sterimol/B1: 1.97608  Sterimol/B2: 2.92296  Sterimol/B3: 4.67937
  Sterimol/B4: 4.77215  Sterimol/L: 18.7332 
 
 Surface and Volume Properties
  Accessible surface: 543.481  Positive charged surface: 423.619  Negative charged surface: 119.862  Volume: 272.25
  Hydrophobic surface: 438.49  Hydrophilic surface: 104.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00695130
CHEMBRIDGE-ZINC01735470