MMsINC Database Search


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MMsINC code: MMs01606535

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

s1cccc1CSCCNC(=O)COC(=O)c1cc(O)nc2c1cccc2

InChI:

InChI=1/C19H18N2O4S2/c22-17-10-15(14-5-1-2-6-16(14)21-17)19(24)25-11-18(23)20-7-9-26-12-13-4-3-8-27-13/h1-6,8,10H,7,9,11-12H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2507 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -5.04348	SlogP: 3.4747	Reactive groups: 0

Topological Properties
Globularity: 0.0102373	Sterimol/B1: 2.55475	Sterimol/B2: 3.41832	Sterimol/B3: 3.80211
Sterimol/B4: 7.76629	Sterimol/L: 23.5986

Surface and Volume Properties
Accessible surface: 695.788	Positive charged surface: 388.962	Negative charged surface: 301.291	Volume: 358.125
Hydrophobic surface: 493.247	Hydrophilic surface: 202.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.