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ANALYTICONDISCOVERY-ZINC08297398

 MMsINC code: MMs00039805
Type: Neutral
Formula: C21H22N4O4S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)N3CCOCC3)C2=O)cc1
InChI:   InChI=1/C21H22N4O4S/c26-19-18-17(23-21(28)24-6-8-29-9-7-24)3-5-25(18)20(27)15-11-13(1-2-16(15)22-19)14-4-10-30-12-14/h1-2,4,10-12,17-18H,3,5-9H2,(H,22,26)(H,23,28)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=109.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -4.40597  SlogP: 1.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918114  Sterimol/B1: 3.13871  Sterimol/B2: 4.17928  Sterimol/B3: 5.93156
  Sterimol/B4: 6.3468  Sterimol/L: 19.3667 
 
 Surface and Volume Properties
  Accessible surface: 669.112  Positive charged surface: 415.962  Negative charged surface: 253.15  Volume: 380.375
  Hydrophobic surface: 533.384  Hydrophilic surface: 135.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.