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CHEMDIV-ZINC02457583

 MMsINC code: MMs00876399
Type: Neutral
Formula: C21H25N5O4S2
SMILES:   s1c2N=CN(CC(=O)Nc3nc(ccc3)C)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)c1
C
InChI:   InChI=1/C21H25N5O4S2/c1-13-7-9-26(10-8-13)32(29,30)19-15(3)31-20-18(19)21(28)25(12-22-20)11-17(27)24-16-6-4-5-14(2)23-16/h4-6,12-13H,7-11H2,1-3H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=70.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.594 g/mol  logS: -4.80601  SlogP: 2.93484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967509  Sterimol/B1: 3.3571  Sterimol/B2: 3.76233  Sterimol/B3: 5.83859
  Sterimol/B4: 7.37401  Sterimol/L: 18.0348 
 
 Surface and Volume Properties
  Accessible surface: 706.101  Positive charged surface: 447.792  Negative charged surface: 258.309  Volume: 419.375
  Hydrophobic surface: 538.298  Hydrophilic surface: 167.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.