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COMGENEX-ZINC04797096

 MMsINC code: MMs01162387
Type: Neutral
Formula: C19H29N3O6S
SMILES:   s1cc(nc1NC(=O)C(C)C)/C(=N\OC(C(OC(C)(C)C)=O)(C)C)/C(OCC)=O
InChI:   InChI=1/C19H29N3O6S/c1-9-26-15(24)13(12-10-29-17(20-12)21-14(23)11(2)3)22-28-19(7,8)16(25)27-18(4,5)6/h10-11H,9H2,1-8H3,(H,20,21,23)/b22-13-

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Potential Energy
Epot(MMFF94)=110.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.522 g/mol  logS: -4.93422  SlogP: 3.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299072  Sterimol/B1: 2.57235  Sterimol/B2: 3.45093  Sterimol/B3: 3.84964
  Sterimol/B4: 8.26472  Sterimol/L: 21.5738 
 
 Surface and Volume Properties
  Accessible surface: 729.745  Positive charged surface: 488.095  Negative charged surface: 241.65  Volume: 403.875
  Hydrophobic surface: 488.818  Hydrophilic surface: 240.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.