MMsINC Database Search


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MMsINC code: MMs01688687

Type: Neutral
Formula: C₁₄H₁₉ClN₄O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CC(=O)NCC1

InChI:

InChI=1/C14H19ClN4O4S/c1-18(2)24(22,23)10-3-4-11(15)12(7-10)17-14(21)9-19-6-5-16-13(20)8-19/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,20)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7755 kcal/mol

Physical Properties
Molecular Weight: 374.849 g/mol	logS: -2.45412	SlogP: -0.0394	Reactive groups: 0

Topological Properties
Globularity: 0.0549802	Sterimol/B1: 2.27636	Sterimol/B2: 2.55715	Sterimol/B3: 4.95451
Sterimol/B4: 9.075	Sterimol/L: 16.0833

Surface and Volume Properties
Accessible surface: 592.529	Positive charged surface: 392.622	Negative charged surface: 199.908	Volume: 319.375
Hydrophobic surface: 424.398	Hydrophilic surface: 168.131

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.