MMsINC Database Search


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MMsINC code: MMs01302055

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)Nc2cc(N(C)C)ccc2)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-23(2)18-5-3-4-17(14-18)22-20(25)15-10-12-24(13-11-15)28(26,27)19-8-6-16(21)7-9-19/h3-9,14-15H,10-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4157 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -4.26543	SlogP: 3.4454	Reactive groups: 0

Topological Properties
Globularity: 0.0377587	Sterimol/B1: 3.44028	Sterimol/B2: 3.96259	Sterimol/B3: 4.19572
Sterimol/B4: 5.07728	Sterimol/L: 21.6461

Surface and Volume Properties
Accessible surface: 682.14	Positive charged surface: 420.865	Negative charged surface: 261.275	Volume: 382.625
Hydrophobic surface: 595.336	Hydrophilic surface: 86.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.