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IBS-ZINC02357958

MMsINC code: MMs01842373

Type: Ionized
Formula: C₁₉H₁₅N₄O₂S-

SMILES:

s1c2c(c3-c4nc(nn4C=Nc13)-c1ccccc1C(=O)[O-])C(CCC2)C

InChI:

InChI=1/C19H16N4O2S/c1-10-5-4-8-13-14(10)15-17-21-16(22-23(17)9-20-18(15)26-13)11-6-2-3-7-12(11)19(24)25/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,24,25)/p-1/t10-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3464 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -7.60432	SlogP: 2.99837	Reactive groups: 0

Topological Properties
Globularity: 0.0812816	Sterimol/B1: 2.55577	Sterimol/B2: 2.89422	Sterimol/B3: 4.97837
Sterimol/B4: 7.45611	Sterimol/L: 15.1273

Surface and Volume Properties
Accessible surface: 570.058	Positive charged surface: 325.634	Negative charged surface: 244.425	Volume: 324
Hydrophobic surface: 420.466	Hydrophilic surface: 149.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01842372
IBS-ZINC02357958