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PUBCHEM-ZINC03730659

 MMsINC code: MMs03060910
Type: Neutral
Formula: C12H20N2S
SMILES:   s1ccc(C)c1C(N1CCNCC1)CC
InChI:   InChI=1/C12H20N2S/c1-3-11(12-10(2)4-9-15-12)14-7-5-13-6-8-14/h4,9,11,13H,3,5-8H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.372 g/mol  logS: -1.66823  SlogP: 2.50832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182882  Sterimol/B1: 2.45413  Sterimol/B2: 3.68572  Sterimol/B3: 4.32585
  Sterimol/B4: 6.86727  Sterimol/L: 11.4664 
 
 Surface and Volume Properties
  Accessible surface: 436.303  Positive charged surface: 316.225  Negative charged surface: 120.078  Volume: 234
  Hydrophobic surface: 384.136  Hydrophilic surface: 52.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03060911
PUBCHEM-ZINC03730659