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MMsINC code: MMs02564380

Type: Neutral
Formula: C₁₈H₁₄ClNO₄S₂

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(=S)N(C(CC)C(O)=O)C\1=O

InChI:

InChI=1/C18H14ClNO4S2/c1-2-13(17(22)23)20-16(21)15(26-18(20)25)9-12-6-7-14(24-12)10-4-3-5-11(19)8-10/h3-9,13H,2H2,1H3,(H,22,23)/b15-9-/t13-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7054 kcal/mol

Physical Properties
Molecular Weight: 407.898 g/mol	logS: -7.64381	SlogP: 4.6644	Reactive groups: 0

Topological Properties
Globularity: 0.0576881	Sterimol/B1: 2.38984	Sterimol/B2: 5.17093	Sterimol/B3: 5.35382
Sterimol/B4: 6.16597	Sterimol/L: 18.2236

Surface and Volume Properties
Accessible surface: 619.917	Positive charged surface: 265.009	Negative charged surface: 354.907	Volume: 340.75
Hydrophobic surface: 413.223	Hydrophilic surface: 206.694

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

MMs02564382
OTAVA-ZINC01805172