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NCID-ZINC05732142

 MMsINC code: MMs02491373
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(C)C(O)C1O)N
InChI:   InChI=1/C10H13N5O3S/c1-3-5(16)6(17)9(18-3)15-2-12-4-7(15)13-10(11)14-8(4)19/h2-3,5-6,9,16-17H,1H3,(H3,11,13,14,19)/t3-,5+,6+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -2.44869  SlogP: -1.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865164  Sterimol/B1: 2.45812  Sterimol/B2: 4.63419  Sterimol/B3: 4.73954
  Sterimol/B4: 4.79405  Sterimol/L: 13.6758 
 
 Surface and Volume Properties
  Accessible surface: 475.444  Positive charged surface: 317.322  Negative charged surface: 158.122  Volume: 234.5
  Hydrophobic surface: 171.997  Hydrophilic surface: 303.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.