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PUBCHEM-ZINC05140811

 MMsINC code: MMs03212495
Type: Neutral
Formula: C19H22N2S
SMILES:   S1c2c(N(c3c1cccc3)CC1N(CCCC1)C)cccc2
InChI:   InChI=1/C19H22N2S/c1-20-13-7-6-8-15(20)14-21-16-9-2-4-11-18(16)22-19-12-5-3-10-17(19)21/h2-5,9-12,15H,6-8,13-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.465 g/mol  logS: -4.39224  SlogP: 4.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250351  Sterimol/B1: 2.29734  Sterimol/B2: 4.93583  Sterimol/B3: 5.48365
  Sterimol/B4: 7.30556  Sterimol/L: 11.8151 
 
 Surface and Volume Properties
  Accessible surface: 531.994  Positive charged surface: 350.392  Negative charged surface: 181.602  Volume: 312
  Hydrophobic surface: 491.749  Hydrophilic surface: 40.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03212496
PUBCHEM-ZINC05140811