MMsINC Database Search


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MMsINC code: MMs02059711

Type: Neutral
Formula: C₁₅H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC)c1ccc(cc1)C

InChI:

InChI=1/C15H21N3O4S/c1-11-5-7-13(8-6-11)23(21,22)18-9-3-4-12(18)10-17-15(20)14(19)16-2/h5-8,12H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.749 kcal/mol

Physical Properties
Molecular Weight: 339.416 g/mol	logS: -2.66988	SlogP: 0.01032	Reactive groups: 0

Topological Properties
Globularity: 0.0862074	Sterimol/B1: 2.1012	Sterimol/B2: 2.53599	Sterimol/B3: 5.34856
Sterimol/B4: 10.1966	Sterimol/L: 14.8141

Surface and Volume Properties
Accessible surface: 577.079	Positive charged surface: 384.498	Negative charged surface: 192.58	Volume: 310.125
Hydrophobic surface: 420.95	Hydrophilic surface: 156.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.