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ENAMINE-ZINC06534958

 MMsINC code: MMs01667831
Type: Neutral
Formula: C18H18N4O3S
SMILES:   s1c2N=CN(CC(=O)NC(=O)NCC)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C18H18N4O3S/c1-3-19-18(25)21-13(23)9-22-10-20-16-14(17(22)24)11(2)15(26-16)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H2,19,21,23,25)

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Potential Energy
Epot(MMFF94)=42.3495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -5.23071  SlogP: 2.68482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291852  Sterimol/B1: 3.36012  Sterimol/B2: 3.55587  Sterimol/B3: 3.71165
  Sterimol/B4: 6.30753  Sterimol/L: 20.5595 
 
 Surface and Volume Properties
  Accessible surface: 627.205  Positive charged surface: 379.005  Negative charged surface: 248.201  Volume: 335.875
  Hydrophobic surface: 439.617  Hydrophilic surface: 187.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.