MMsINC Database Search


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MMsINC code: MMs00453296

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

s1cccc1CNC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C12H18N2O3S/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-18-9/h3-5,8,10H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.89633 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.73416	SlogP: 2.313	Reactive groups: 1

Topological Properties
Globularity: 0.0829803	Sterimol/B1: 2.49447	Sterimol/B2: 2.53638	Sterimol/B3: 4.30801
Sterimol/B4: 7.50784	Sterimol/L: 14.864

Surface and Volume Properties
Accessible surface: 528.865	Positive charged surface: 304.107	Negative charged surface: 224.758	Volume: 254.875
Hydrophobic surface: 339.642	Hydrophilic surface: 189.223

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00453297
AURORAFEINCHEMIE-ZINC02418108