MMsINC Database Search


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MMsINC code: MMs01160283

Type: Neutral
Formula: C₁₇H₂₁ClN₄O₃S

SMILES:

ClCC(C(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1)(C)C

InChI:

InChI=1/C17H21ClN4O3S/c1-11-9-12(2)20-16(19-11)22-26(24,25)14-7-5-13(6-8-14)21-15(23)17(3,4)10-18/h5-9H,10H2,1-4H3,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7884 kcal/mol

Physical Properties
Molecular Weight: 396.899 g/mol	logS: -4.43093	SlogP: 3.09774	Reactive groups: 1

Topological Properties
Globularity: 0.0808293	Sterimol/B1: 2.24961	Sterimol/B2: 2.63987	Sterimol/B3: 5.52175
Sterimol/B4: 8.16812	Sterimol/L: 18.8018

Surface and Volume Properties
Accessible surface: 626.381	Positive charged surface: 339.925	Negative charged surface: 286.456	Volume: 349.625
Hydrophobic surface: 398.524	Hydrophilic surface: 227.857

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.