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PUBCHEM-ZINC05580883

 MMsINC code: MMs03313338
Type: Neutral
Formula: C17H18ClN5O3S
SMILES:   Clc1ccc(cc1)CSCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O
InChI:   InChI=1/C17H18ClN5O3S/c18-10-3-1-9(2-4-10)5-27-6-11-13(24)14(25)17(26-11)23-8-22-12-15(19)20-7-21-16(12)23/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,19,20,21)/t11-,13+,14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=103.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.882 g/mol  logS: -4.65929  SlogP: 1.9764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653899  Sterimol/B1: 2.60592  Sterimol/B2: 4.852  Sterimol/B3: 5.0388
  Sterimol/B4: 6.46903  Sterimol/L: 18.2958 
 
 Surface and Volume Properties
  Accessible surface: 648.493  Positive charged surface: 419.34  Negative charged surface: 229.154  Volume: 349
  Hydrophobic surface: 374.331  Hydrophilic surface: 274.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03313339
PUBCHEM-ZINC05580883