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IFLAB-ZINC04483831

 MMsINC code: MMs02053848
Type: Neutral
Formula: C21H20N4OS2
SMILES:   S(C)c1ccc(cc1)C1NC(=S)NC(C)=C1c1onc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C21H20N4OS2/c1-12-4-6-15(7-5-12)19-24-20(26-25-19)17-13(2)22-21(27)23-18(17)14-8-10-16(28-3)11-9-14/h4-11,18H,1-3H3,(H2,22,23,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=78.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.55 g/mol  logS: -8.3881  SlogP: 4.81242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114544  Sterimol/B1: 3.55551  Sterimol/B2: 4.18712  Sterimol/B3: 6.46184
  Sterimol/B4: 7.10395  Sterimol/L: 17.5164 
 
 Surface and Volume Properties
  Accessible surface: 663.677  Positive charged surface: 335.429  Negative charged surface: 328.248  Volume: 379.25
  Hydrophobic surface: 461.883  Hydrophilic surface: 201.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.