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MMsINC code: MMs01129503

Type: Tautomer
Formula: C₁₇H₁₈N₄O₃S₂

SMILES:

s1cc(nc1CSc1ncc(n1Cc1ccncc1)CO)C(OCC)=O

InChI:

InChI=1/C17H18N4O3S2/c1-2-24-16(23)14-10-25-15(20-14)11-26-17-19-7-13(9-22)21(17)8-12-3-5-18-6-4-12/h3-7,10,22H,2,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5496 kcal/mol

Physical Properties
Molecular Weight: 390.488 g/mol	logS: -3.27116	SlogP: 3.5434	Reactive groups: 0

Topological Properties
Globularity: 0.0764928	Sterimol/B1: 2.2593	Sterimol/B2: 3.28551	Sterimol/B3: 6.03124
Sterimol/B4: 7.59354	Sterimol/L: 17.8389

Surface and Volume Properties
Accessible surface: 662.389	Positive charged surface: 448.548	Negative charged surface: 213.84	Volume: 348.75
Hydrophobic surface: 458.386	Hydrophilic surface: 204.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01129502
COMGENEX-ZINC04156038