MMsINC Database Search


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MMsINC code: MMs01438959

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(=O)NNC(=O)c1ccccc1

InChI:

InChI=1/C21H18ClN3O4S/c1-25(17-10-6-3-7-11-17)30(28,29)19-14-16(12-13-18(19)22)21(27)24-23-20(26)15-8-4-2-5-9-15/h2-14H,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.511 kcal/mol

Physical Properties
Molecular Weight: 443.911 g/mol	logS: -6.05511	SlogP: 3.2399	Reactive groups: 0

Topological Properties
Globularity: 0.0348545	Sterimol/B1: 2.96395	Sterimol/B2: 4.1133	Sterimol/B3: 4.30716
Sterimol/B4: 7.4106	Sterimol/L: 19.1767

Surface and Volume Properties
Accessible surface: 666.482	Positive charged surface: 316.613	Negative charged surface: 349.869	Volume: 381
Hydrophobic surface: 516.089	Hydrophilic surface: 150.393

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