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IBS-ZINC02275883

 MMsINC code: MMs01821823
Type: Neutral
Formula: C21H29N5O6S
SMILES:   S(=O)(=O)(N(CCO)CCO)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)c
c1
InChI:   InChI=1/C21H29N5O6S/c1-4-6-16-18-19(25(3)24-16)21(29)23-20(22-18)15-13-14(7-8-17(15)32-5-2)33(30,31)26(9-11-27)10-12-28/h7-8,13,27-28H,4-6,9-12H2,1-3H3,(H,22,23,29)

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Potential Energy
Epot(MMFF94)=72.8408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.558 g/mol  logS: -3.35877  SlogP: 0.92747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753924  Sterimol/B1: 3.1021  Sterimol/B2: 4.14272  Sterimol/B3: 5.47416
  Sterimol/B4: 8.76734  Sterimol/L: 18.2886 
 
 Surface and Volume Properties
  Accessible surface: 711.393  Positive charged surface: 522.422  Negative charged surface: 188.971  Volume: 431.5
  Hydrophobic surface: 454.516  Hydrophilic surface: 256.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.