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NCID-ZINC05410569

 MMsINC code: MMs02460023
Type: Neutral
Formula: C11H15N5O2S
SMILES:   S=C1NC(=Nc2n(cnc12)C1CC(CO)C(O)C1)N
InChI:   InChI=1/C11H15N5O2S/c12-11-14-9-8(10(19)15-11)13-4-16(9)6-1-5(3-17)7(18)2-6/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.34 g/mol  logS: -2.57798  SlogP: -0.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905557  Sterimol/B1: 3.07095  Sterimol/B2: 3.2191  Sterimol/B3: 3.9894
  Sterimol/B4: 6.11038  Sterimol/L: 14.6688 
 
 Surface and Volume Properties
  Accessible surface: 486.383  Positive charged surface: 326.012  Negative charged surface: 160.372  Volume: 244.375
  Hydrophobic surface: 187.475  Hydrophilic surface: 298.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.