MMsINC Database Search


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MMsINC code: MMs00230055

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₃S

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C19H17ClN4O3S/c1-13-10-11-21-19(22-13)24-28(26,27)17-8-6-16(7-9-17)23-18(25)12-14-2-4-15(20)5-3-14/h2-11H,12H2,1H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2809 kcal/mol

Physical Properties
Molecular Weight: 416.889 g/mol	logS: -5.63046	SlogP: 3.42039	Reactive groups: 0

Topological Properties
Globularity: 0.0770948	Sterimol/B1: 2.51169	Sterimol/B2: 2.5933	Sterimol/B3: 5.68836
Sterimol/B4: 7.55894	Sterimol/L: 20.36

Surface and Volume Properties
Accessible surface: 666.23	Positive charged surface: 356.823	Negative charged surface: 309.407	Volume: 358
Hydrophobic surface: 520.549	Hydrophilic surface: 145.681

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.