MMsINC Database Search


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MMsINC code: MMs02557147

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S₂

SMILES:

Clc1sc(cc1)C(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H18ClN3O4S2/c18-15-9-8-14(26-15)17(23)20-19-16(22)12-4-6-13(7-5-12)27(24,25)21-10-2-1-3-11-21/h4-9H,1-3,10-11H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7569 kcal/mol

Physical Properties
Molecular Weight: 427.933 g/mol	logS: -5.10333	SlogP: 2.6509	Reactive groups: 0

Topological Properties
Globularity: 0.0363997	Sterimol/B1: 2.42603	Sterimol/B2: 4.04018	Sterimol/B3: 4.06546
Sterimol/B4: 6.46617	Sterimol/L: 21.483

Surface and Volume Properties
Accessible surface: 648.706	Positive charged surface: 308.229	Negative charged surface: 340.478	Volume: 355.875
Hydrophobic surface: 499.206	Hydrophilic surface: 149.5

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.