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MMsINC code: MMs01669796

Type: Tautomer
Formula: C₁₈H₂₁ClN₄O₃S

SMILES:

Clc1ccc(NC(=O)CN(C)c2ncc(S(=O)(=O)N3CCCC3)cc2)cc1

InChI:

InChI=1/C18H21ClN4O3S/c1-22(13-18(24)21-15-6-4-14(19)5-7-15)17-9-8-16(12-20-17)27(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.395 kcal/mol

Physical Properties
Molecular Weight: 408.91 g/mol	logS: -3.56207	SlogP: 2.5944	Reactive groups: 0

Topological Properties
Globularity: 0.0751876	Sterimol/B1: 2.22287	Sterimol/B2: 4.2623	Sterimol/B3: 4.37784
Sterimol/B4: 7.8714	Sterimol/L: 19.4169

Surface and Volume Properties
Accessible surface: 662.078	Positive charged surface: 412.469	Negative charged surface: 249.609	Volume: 361.125
Hydrophobic surface: 553.194	Hydrophilic surface: 108.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01669795
ENAMINE-ZINC06543124