MMsINC Database Search


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MMsINC code: MMs01597008

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S₂

SMILES:

S(CC(=O)NC1CCS(=O)(=O)C1)c1oc(nn1)-c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O4S2/c1-10-2-4-11(5-3-10)14-17-18-15(22-14)23-8-13(19)16-12-6-7-24(20,21)9-12/h2-5,12H,6-9H2,1H3,(H,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4716 kcal/mol

Physical Properties
Molecular Weight: 367.45 g/mol	logS: -6.08332	SlogP: 1.44042	Reactive groups: 0

Topological Properties
Globularity: 0.0154969	Sterimol/B1: 3.26701	Sterimol/B2: 3.71216	Sterimol/B3: 3.724
Sterimol/B4: 3.77135	Sterimol/L: 21.0986

Surface and Volume Properties
Accessible surface: 620.23	Positive charged surface: 326.09	Negative charged surface: 294.14	Volume: 313.875
Hydrophobic surface: 393.291	Hydrophilic surface: 226.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.