MMsINC Database Search


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MMsINC code: MMs01401204

Type: Tautomer
Formula: C₁₃H₁₇NO₃S

SMILES:

S(CCC(NC(=O)c1ccccc1C)C(O)=O)C

InChI:

InChI=1/C13H17NO3S/c1-9-5-3-4-6-10(9)12(15)14-11(13(16)17)7-8-18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6657 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.19442	SlogP: 1.93112	Reactive groups: 0

Topological Properties
Globularity: 0.126559	Sterimol/B1: 2.4506	Sterimol/B2: 4.93562	Sterimol/B3: 5.18701
Sterimol/B4: 5.78974	Sterimol/L: 13.7443

Surface and Volume Properties
Accessible surface: 508.118	Positive charged surface: 291.333	Negative charged surface: 216.784	Volume: 255.875
Hydrophobic surface: 361.649	Hydrophilic surface: 146.469

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs01401203
ENAMINE-ZINC03370010