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NCID-ZINC05887010

 MMsINC code: MMs02510022
Type: Neutral
Formula: C14H20N4O7S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C(NC(CCC(=O)N)C(O)=O)=N
InChI:   InChI=1/C14H20N4O7S/c15-8(20)2-1-5(14(23)24)17-12(16)6-4-26-13(18-6)11-10(22)9(21)7(3-19)25-11/h4-5,7,9-11,19,21-22H,1-3H2,(H2,15,20)(H2,16,17)(H,23,24)/t5-,7-,9+,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.401 g/mol  logS: -0.60165  SlogP: -1.97373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834351  Sterimol/B1: 3.04757  Sterimol/B2: 3.2113  Sterimol/B3: 4.78908
  Sterimol/B4: 7.55535  Sterimol/L: 15.7282 
 
 Surface and Volume Properties
  Accessible surface: 626.819  Positive charged surface: 418.482  Negative charged surface: 208.337  Volume: 322.25
  Hydrophobic surface: 253.851  Hydrophilic surface: 372.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02510023
NCID-ZINC05887010