MMsINC Database Search


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MMsINC code: MMs01396277

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

s1c2CCC(Cc2cc1C(=O)NNC(=O)c1oc2c(c1)cccc2)C

InChI:

InChI=1/C19H18N2O3S/c1-11-6-7-16-13(8-11)10-17(25-16)19(23)21-20-18(22)15-9-12-4-2-3-5-14(12)24-15/h2-5,9-11H,6-8H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5014 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -6.59235	SlogP: 3.69384	Reactive groups: 0

Topological Properties
Globularity: 0.00638365	Sterimol/B1: 2.7776	Sterimol/B2: 3.12023	Sterimol/B3: 3.23744
Sterimol/B4: 5.11642	Sterimol/L: 21.5293

Surface and Volume Properties
Accessible surface: 617.943	Positive charged surface: 365.365	Negative charged surface: 246.553	Volume: 326.625
Hydrophobic surface: 480.875	Hydrophilic surface: 137.068

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