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PUBCHEM-ZINC02885024

 MMsINC code: MMs02953815
Type: Neutral
Formula: C18H21N5O3S2
SMILES:   s1c(nnc1S\C=C/1\NC(=O)NC(c2cc(ccc2C)C)C\1C(OCC)=O)N
InChI:   InChI=1/C18H21N5O3S2/c1-4-26-15(24)13-12(8-27-18-23-22-16(19)28-18)20-17(25)21-14(13)11-7-9(2)5-6-10(11)3/h5-8,13-14H,4H2,1-3H3,(H2,19,22)(H2,20,21,25)/b12-8+/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=55.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.53 g/mol  logS: -6.37546  SlogP: 2.99954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287761  Sterimol/B1: 2.45203  Sterimol/B2: 5.04624  Sterimol/B3: 5.28143
  Sterimol/B4: 11.4659  Sterimol/L: 12.938 
 
 Surface and Volume Properties
  Accessible surface: 672.749  Positive charged surface: 390.781  Negative charged surface: 281.968  Volume: 369.25
  Hydrophobic surface: 411.921  Hydrophilic surface: 260.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.