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NCID-ZINC05553142

 MMsINC code: MMs02474778
Type: Neutral
Formula: C18H28ClN3S2
SMILES:   Clc1ccccc1C(SCC)C\C(=N/NC(=S)N)\CCCCCC
InChI:   InChI=1/C18H28ClN3S2/c1-3-5-6-7-10-14(21-22-18(20)23)13-17(24-4-2)15-11-8-9-12-16(15)19/h8-9,11-12,17H,3-7,10,13H2,1-2H3,(H3,20,22,23)/b21-14+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.6749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.028 g/mol  logS: -7.07507  SlogP: 5.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13141  Sterimol/B1: 3.20614  Sterimol/B2: 4.32859  Sterimol/B3: 6.5485
  Sterimol/B4: 8.15455  Sterimol/L: 17.0898 
 
 Surface and Volume Properties
  Accessible surface: 688.896  Positive charged surface: 403.136  Negative charged surface: 285.76  Volume: 379.625
  Hydrophobic surface: 496.941  Hydrophilic surface: 191.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.