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MMsINC code: MMs01664443

Type: Tautomer
Formula: C₁₈H₂₂N₄O₃S

SMILES:

s1cccc1CNC(=O)CN(CC(=O)Nc1ccc(cc1)C(=O)N)CC

InChI:

InChI=1/C18H22N4O3S/c1-2-22(11-16(23)20-10-15-4-3-9-26-15)12-17(24)21-14-7-5-13(6-8-14)18(19)25/h3-9H,2,10-12H2,1H3,(H2,19,25)(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.46 kcal/mol

Physical Properties
Molecular Weight: 374.465 g/mol	logS: -3.81133	SlogP: 1.6902	Reactive groups: 0

Topological Properties
Globularity: 0.0763022	Sterimol/B1: 2.34644	Sterimol/B2: 2.4847	Sterimol/B3: 5.14167
Sterimol/B4: 11.1905	Sterimol/L: 17.5433

Surface and Volume Properties
Accessible surface: 671.821	Positive charged surface: 407.263	Negative charged surface: 264.557	Volume: 350.5
Hydrophobic surface: 460.361	Hydrophilic surface: 211.46

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01664442
ENAMINE-ZINC06507530