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NCID-ZINC01735994

 MMsINC code: MMs02357710
Type: Neutral
Formula: C18H26N4S2
SMILES:   S(Cc1cc(C)c(cc1C)CSC=1NCCCN=1)C=1NCCCN=1
InChI:   InChI=1/C18H26N4S2/c1-13-9-16(12-24-18-21-7-4-8-22-18)14(2)10-15(13)11-23-17-19-5-3-6-20-17/h9-10H,3-8,11-12H2,1-2H3,(H,19,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.71035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.566 g/mol  logS: -5.61142  SlogP: 4.00124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382481  Sterimol/B1: 2.3064  Sterimol/B2: 3.65217  Sterimol/B3: 3.75425
  Sterimol/B4: 7.27174  Sterimol/L: 20.9507 
 
 Surface and Volume Properties
  Accessible surface: 658.147  Positive charged surface: 501.293  Negative charged surface: 156.854  Volume: 357
  Hydrophobic surface: 501.431  Hydrophilic surface: 156.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.