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NCID-ZINC04983198

 MMsINC code: MMs02423619
Type: Neutral
Formula: C13H17N5O4S
SMILES:   S(CC=C)c1nc2c(ncnc2N)n1C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H17N5O4S/c1-2-3-23-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)22-12/h2,5-6,8-9,12,19-21H,1,3-4H2,(H2,14,15,16)/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.376 g/mol  logS: -3.08205  SlogP: -0.6064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140455  Sterimol/B1: 3.23021  Sterimol/B2: 3.52355  Sterimol/B3: 4.12903
  Sterimol/B4: 8.8371  Sterimol/L: 13.2187 
 
 Surface and Volume Properties
  Accessible surface: 554.829  Positive charged surface: 398.241  Negative charged surface: 156.588  Volume: 292.125
  Hydrophobic surface: 197.852  Hydrophilic surface: 356.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02423620
NCID-ZINC04983198