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ANALYTICONDISCOVERY-ZINC08299480

 MMsINC code: MMs00040910
Type: Neutral
Formula: C17H23N5O4S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)CN
InChI:   InChI=1/C17H23N5O4S/c18-9-14(23)21-6-7-22(17(26)13-4-2-8-27-13)12(10-21)16(25)20-11-3-1-5-19-15(11)24/h2,4,8,11-12H,1,3,5-7,9-10,18H2,(H,19,24)(H,20,25)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=169.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.468 g/mol  logS: -2.03599  SlogP: -1.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429596  Sterimol/B1: 2.46843  Sterimol/B2: 2.94976  Sterimol/B3: 3.59875
  Sterimol/B4: 10.9402  Sterimol/L: 16.3615 
 
 Surface and Volume Properties
  Accessible surface: 618.157  Positive charged surface: 437.336  Negative charged surface: 180.821  Volume: 346.375
  Hydrophobic surface: 426.692  Hydrophilic surface: 191.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00040911
ANALYTICONDISCOVERY-ZINC08299480