MMsINC Database Search


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MMsINC code: MMs02364898

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(CCC)C(=O)Nc1cc(OC(=O)NC)ccc1

InChI:

InChI=1/C12H16N2O3S/c1-3-7-18-12(16)14-9-5-4-6-10(8-9)17-11(15)13-2/h4-6,8H,3,7H2,1-2H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6195 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -3.35117	SlogP: 3.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0316863	Sterimol/B1: 2.55578	Sterimol/B2: 3.42343	Sterimol/B3: 3.62786
Sterimol/B4: 7.29826	Sterimol/L: 16.1814

Surface and Volume Properties
Accessible surface: 530.966	Positive charged surface: 358.921	Negative charged surface: 172.045	Volume: 251
Hydrophobic surface: 358.449	Hydrophilic surface: 172.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.