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NCID-ZINC04803637

 MMsINC code: MMs02408087
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N
InChI:   InChI=1/C17H19N5O3S/c18-17-20-15-14(16(21-17)26-8-10-4-2-1-3-5-10)19-9-22(15)13-6-11(24)12(7-23)25-13/h1-5,9,11-13,23-24H,6-8H2,(H2,18,20,21)/t11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -4.75803  SlogP: 1.7034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493934  Sterimol/B1: 2.99333  Sterimol/B2: 3.71674  Sterimol/B3: 3.88469
  Sterimol/B4: 7.15593  Sterimol/L: 19.2701 
 
 Surface and Volume Properties
  Accessible surface: 641.297  Positive charged surface: 439.042  Negative charged surface: 202.255  Volume: 334.875
  Hydrophobic surface: 374.966  Hydrophilic surface: 266.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.