MMsINC Database Search


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MMsINC code: MMs00604070

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S=C(NC(=O)c1ccccc1C)NCC1OCCC1

InChI:

InChI=1/C14H18N2O2S/c1-10-5-2-3-7-12(10)13(17)16-14(19)15-9-11-6-4-8-18-11/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,15,16,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2945 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -4.16344	SlogP: 1.77832	Reactive groups: 0

Topological Properties
Globularity: 0.0223612	Sterimol/B1: 2.69546	Sterimol/B2: 2.90591	Sterimol/B3: 3.26732
Sterimol/B4: 6.8266	Sterimol/L: 16.7015

Surface and Volume Properties
Accessible surface: 521.767	Positive charged surface: 341.15	Negative charged surface: 180.617	Volume: 268.625
Hydrophobic surface: 411.08	Hydrophilic surface: 110.687

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.